2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride

C11H24Cl3N3O — CID 45267158

IUPAC2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride
SMILESCN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C11H24Cl2N3O.ClH/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6;/h7-9H2,1-6H3;1H/q+1;/p-1
InChIKeyYGDJVWUCJSIFOW-UHFFFAOYSA-M
MW320.69 g/mol
LogP-1.07
Rot. Bonds6

About 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride

2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride (PubChem CID 45267158) has the molecular formula C11H24Cl3N3O and a molecular weight of 320.69 g/mol. Its IUPAC name is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride
PubChem CID45267158
Molecular FormulaC11H24Cl3N3O
Molecular Weight320.69 g/mol
Exact Mass319.10
IUPAC Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride
SMILESCN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C11H24Cl2N3O.ClH/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6;/h7-9H2,1-6H3;1H/q+1;/p-1
InChIKeyYGDJVWUCJSIFOW-UHFFFAOYSA-M
XLogP-1.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride (CID 45267158) is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride is CN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl.[Cl-].
What is the InChIKey of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride?
The InChIKey is YGDJVWUCJSIFOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24Cl2N3O.ClH/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6;/h7-9H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride?
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride has a molecular weight of 320.69 g/mol, XLogP of -1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 45267158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).